2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C20H14F3N3O3S — CID 24960901

IUPAC2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(F)c(F)c3F)[nH]c2c1
InChIInChI=1S/C20H14F3N3O3S/c21-13-6-8-16(20(23)19(13)22)29-10-18-25-14-7-5-11(9-15(14)26-18)12-3-1-2-4-17(12)30(24,27)28/h1-9H,10H2,(H,25,26)(H2,24,27,28)
InChIKeyAVRUWSMTXZKIMP-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.87
Rot. Bonds5

About 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 24960901) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID24960901
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(F)c(F)c3F)[nH]c2c1
InChIInChI=1S/C20H14F3N3O3S/c21-13-6-8-16(20(23)19(13)22)29-10-18-25-14-7-5-11(9-15(14)26-18)12-3-1-2-4-17(12)30(24,27)28/h1-9H,10H2,(H,25,26)(H2,24,27,28)
InChIKeyAVRUWSMTXZKIMP-UHFFFAOYSA-N
XLogP3.87
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 24960901) is 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(COc3ccc(F)c(F)c3F)[nH]c2c1.
What is the InChIKey of 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is AVRUWSMTXZKIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c21-13-6-8-16(20(23)19(13)22)29-10-18-25-14-7-5-11(9-15(14)26-18)12-3-1-2-4-17(12)30(24,27)28/h1-9H,10H2,(H,25,26)(H2,24,27,28).
What are the key properties of 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 433.41 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3,4-trifluorophenoxy)methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 24960901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).